3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate

C26H31N5O6 — CID 144807686

IUPAC3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N(C)CCCOC=O)cc1
InChIInChI=1S/C26H31N5O6/c1-5-27-25(35)24-29-28-23(20-13-19(16(2)3)21(33)14-22(20)34)31(24)18-9-7-17(8-10-18)26(36)30(4)11-6-12-37-15-32/h7-10,13-16,33-34H,5-6,11-12H2,1-4H3,(H,27,35)
InChIKeyNGCXSFUDOWWQIO-UHFFFAOYSA-N
MW509.56 g/mol
LogP2.85
Rot. Bonds11

About 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate

3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate (PubChem CID 144807686) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate.

Molecular Properties

Compound Name3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate
PubChem CID144807686
Molecular FormulaC26H31N5O6
Molecular Weight509.56 g/mol
Exact Mass509.23
IUPAC Name3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N(C)CCCOC=O)cc1
InChIInChI=1S/C26H31N5O6/c1-5-27-25(35)24-29-28-23(20-13-19(16(2)3)21(33)14-22(20)34)31(24)18-9-7-17(8-10-18)26(36)30(4)11-6-12-37-15-32/h7-10,13-16,33-34H,5-6,11-12H2,1-4H3,(H,27,35)
InChIKeyNGCXSFUDOWWQIO-UHFFFAOYSA-N
XLogP2.85
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate?
The IUPAC name of 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate (CID 144807686) is 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate.
What is the SMILES notation for 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate?
The canonical SMILES for 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N(C)CCCOC=O)cc1.
What is the InChIKey of 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate?
The InChIKey is NGCXSFUDOWWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-5-27-25(35)24-29-28-23(20-13-19(16(2)3)21(33)14-22(20)34)31(24)18-9-7-17(8-10-18)26(36)30(4)11-6-12-37-15-32/h7-10,13-16,33-34H,5-6,11-12H2,1-4H3,(H,27,35).
What are the key properties of 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate?
3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate has a molecular weight of 509.56 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate is sourced from PubChem (CID 144807686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).